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NCID-ZINC01644924

 MMsINC code: MMs02285924
Type: Neutral
Formula: C9H10N2O3S
SMILES:   S(C)c1nc(OCC=C)c(cn1)C(O)=O
InChI:   InChI=1/C9H10N2O3S/c1-3-4-14-7-6(8(12)13)5-10-9(11-7)15-2/h3,5H,1,4H2,2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=12.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.256 g/mol  logS: -2.73815  SlogP: 1.4615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261054  Sterimol/B1: 2.50173  Sterimol/B2: 2.67111  Sterimol/B3: 2.74815
  Sterimol/B4: 7.93145  Sterimol/L: 13.5428 
 
 Surface and Volume Properties
  Accessible surface: 440.747  Positive charged surface: 271.844  Negative charged surface: 168.903  Volume: 200.25
  Hydrophobic surface: 214.982  Hydrophilic surface: 225.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02285925
NCID-ZINC01644924